1,1-bis(4-methylsulfinylbutyl)thiourea

C11H24N2O2S3 — CID 87793767

IUPAC1,1-bis(4-methylsulfinylbutyl)thiourea
SMILESCS(=O)CCCCN(CCCCS(C)=O)C(N)=S
InChIInChI=1S/C11H24N2O2S3/c1-17(14)9-5-3-7-13(11(12)16)8-4-6-10-18(2)15/h3-10H2,1-2H3,(H2,12,16)
InChIKeyDZGHTHKFUDKZEB-UHFFFAOYSA-N
MW312.53 g/mol
LogP0.85
Rot. Bonds10

About 1,1-bis(4-methylsulfinylbutyl)thiourea

1,1-bis(4-methylsulfinylbutyl)thiourea (PubChem CID 87793767) has the molecular formula C11H24N2O2S3 and a molecular weight of 312.53 g/mol. Its IUPAC name is 1,1-bis(4-methylsulfinylbutyl)thiourea.

Molecular Properties

Compound Name1,1-bis(4-methylsulfinylbutyl)thiourea
PubChem CID87793767
Molecular FormulaC11H24N2O2S3
Molecular Weight312.53 g/mol
Exact Mass312.10
IUPAC Name1,1-bis(4-methylsulfinylbutyl)thiourea
SMILESCS(=O)CCCCN(CCCCS(C)=O)C(N)=S
InChIInChI=1S/C11H24N2O2S3/c1-17(14)9-5-3-7-13(11(12)16)8-4-6-10-18(2)15/h3-10H2,1-2H3,(H2,12,16)
InChIKeyDZGHTHKFUDKZEB-UHFFFAOYSA-N
XLogP0.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-methylsulfinylbutyl)thiourea?
The IUPAC name of 1,1-bis(4-methylsulfinylbutyl)thiourea (CID 87793767) is 1,1-bis(4-methylsulfinylbutyl)thiourea.
What is the SMILES notation for 1,1-bis(4-methylsulfinylbutyl)thiourea?
The canonical SMILES for 1,1-bis(4-methylsulfinylbutyl)thiourea is CS(=O)CCCCN(CCCCS(C)=O)C(N)=S.
What is the InChIKey of 1,1-bis(4-methylsulfinylbutyl)thiourea?
The InChIKey is DZGHTHKFUDKZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S3/c1-17(14)9-5-3-7-13(11(12)16)8-4-6-10-18(2)15/h3-10H2,1-2H3,(H2,12,16).
What are the key properties of 1,1-bis(4-methylsulfinylbutyl)thiourea?
1,1-bis(4-methylsulfinylbutyl)thiourea has a molecular weight of 312.53 g/mol, XLogP of 0.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-methylsulfinylbutyl)thiourea is sourced from PubChem (CID 87793767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).